==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 03-MAR-00 1EJM . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.OTLEWSKI,A.SMALAS,R.HELLAND,A.GRZESIAK,D.KROWARSCH . 843 6 27 27 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 503 59.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 251 29.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 59 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 3 3 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 18 6 4 17 6 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 16 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 122.4 128.0 73.9 131.7 2 17 A V B +A 171 0A 10 169,-3.3 169,-1.8 1,-0.2 123,-0.1 -0.871 360.0 7.3-105.3 135.0 129.7 74.6 135.0 3 18 A G S S+ 0 0 45 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.709 104.1 119.9 71.3 20.0 130.4 78.2 136.1 4 19 A G - 0 0 32 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.011 55.4-121.5 -97.5-155.6 128.5 79.6 133.2 5 20 A Y E -B 137 0B 105 132,-2.4 132,-3.4 -3,-0.1 2,-0.3 -0.988 34.3 -82.1-151.4 155.5 125.5 81.8 132.8 6 21 A T E -B 136 0B 78 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.431 53.6-121.6 -61.9 119.1 122.0 81.8 131.2 7 22 A a - 0 0 6 128,-1.8 3,-0.1 -2,-0.3 -1,-0.1 -0.203 34.6 -92.0 -59.3 153.7 122.5 82.6 127.5 8 23 A G > - 0 0 35 1,-0.2 3,-2.8 2,-0.1 4,-0.4 -0.414 59.9 -77.9 -67.9 144.2 120.7 85.6 126.2 9 24 A A T 3 S- 0 0 80 1,-0.3 -1,-0.2 2,-0.1 -3,-0.0 -0.188 115.4 -10.5 -45.7 114.5 117.2 84.8 124.8 10 25 A N T 3 S+ 0 0 74 2,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.781 94.2 130.2 62.1 30.5 118.0 83.4 121.3 11 26 A T S < S+ 0 0 78 -3,-2.8 -2,-0.1 1,-0.3 3,-0.1 0.587 74.3 46.8 -86.9 -10.6 121.6 84.4 121.4 12 27 A V > + 0 0 5 -4,-0.4 3,-1.1 1,-0.1 -1,-0.3 -0.599 65.2 156.9-129.4 69.2 122.6 80.8 120.4 13 28 A P T 3 S+ 0 0 25 0, 0.0 88,-0.7 0, 0.0 38,-0.3 0.634 70.9 60.2 -69.0 -17.0 120.3 80.0 117.5 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.561 81.7 105.0 -88.7 -9.0 122.6 77.4 116.0 15 30 A Q E < +K 28 0C 8 -3,-1.1 36,-0.5 13,-0.2 2,-0.3 -0.543 48.0 176.5 -75.3 132.7 122.4 75.3 119.2 16 31 A V E -KL 27 50C 1 11,-2.2 11,-1.3 -2,-0.3 2,-0.4 -0.853 24.3-128.5-131.0 167.6 120.2 72.1 119.0 17 32 A S E -KL 26 49C 0 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.968 12.7-141.8-119.9 133.0 119.4 69.2 121.3 18 33 A L E -KL 25 48C 0 7,-3.3 6,-2.1 -2,-0.4 7,-1.2 -0.848 27.1-162.4 -94.0 128.0 119.7 65.6 120.2 19 34 A N E +KL 23 47C 8 28,-3.2 28,-2.2 -2,-0.5 4,-0.2 -0.916 33.5 164.3-120.4 139.6 116.8 63.6 121.7 20 37 A S S S- 0 0 20 2,-1.9 3,-0.1 -2,-0.4 26,-0.1 -0.143 97.9 -41.1-139.0 36.3 116.1 59.9 122.3 21 38 A G S S+ 0 0 6 566,-0.2 2,-0.3 26,-0.1 565,-0.1 -0.093 138.9 11.7 124.6 -27.1 113.2 60.2 124.8 22 39 A Y S S- 0 0 25 566,-0.1 -2,-1.9 -4,-0.1 2,-0.2 -0.948 104.7 -63.4-164.8 168.2 114.9 63.1 126.5 23 40 A H E +K 19 0C 9 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.427 55.9 150.5 -64.2 130.3 117.9 65.4 125.9 24 41 A F E + 0 0 0 -6,-2.1 217,-2.4 1,-0.4 2,-0.3 0.539 61.4 17.8-134.4 -21.6 121.2 63.5 125.9 25 42 A b E -K 18 0C 0 -7,-1.2 -7,-3.3 215,-0.2 -1,-0.4 -0.975 63.2-130.6-149.6 160.7 123.5 65.5 123.6 26 43 A G E -K 17 0C 0 151,-3.9 12,-0.4 -2,-0.3 2,-0.3 -0.467 25.6-177.7-102.4 179.1 123.9 69.0 122.0 27 44 A G E -K 16 0C 0 -11,-1.3 -11,-2.2 -2,-0.2 2,-0.4 -0.976 22.8-119.6-168.3 168.6 124.6 69.8 118.4 28 45 A S E -KM 15 36C 0 8,-2.5 8,-3.0 -2,-0.3 2,-0.5 -0.985 20.0-134.4-126.5 128.2 125.2 72.6 115.9 29 46 A L E + M 0 35C 0 -15,-2.5 74,-2.6 -2,-0.4 6,-0.2 -0.667 23.3 176.0 -79.4 123.3 123.1 73.4 112.9 30 47 A I E - 0 0 19 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.512 67.6 -14.9-105.6 -6.8 125.3 74.1 109.8 31 48 A N E > S- M 0 34C 44 3,-1.0 3,-0.9 70,-0.1 -1,-0.3 -0.949 91.3 -66.4-174.7 179.0 122.4 74.5 107.3 32 49 A S T 3 S+ 0 0 49 -2,-0.3 62,-2.2 1,-0.2 60,-0.1 0.753 129.4 19.6 -54.4 -30.0 118.7 73.9 106.9 33 50 A Q T 3 S+ 0 0 69 60,-0.2 57,-2.3 1,-0.1 2,-0.4 0.243 109.4 79.1-129.0 17.5 119.0 70.1 107.0 34 51 A W E < -MN 31 89C 0 -3,-0.9 -4,-2.4 55,-0.2 -3,-1.0 -0.987 47.0-172.0-134.3 137.3 122.3 69.2 108.6 35 52 A V E -MN 29 88C 0 53,-2.7 53,-2.8 -2,-0.4 2,-0.5 -0.954 12.9-147.4-124.3 141.2 123.6 69.1 112.2 36 53 A V E +MN 28 87C 1 -8,-3.0 -8,-2.5 -2,-0.4 2,-0.2 -0.925 33.2 146.2-108.9 130.9 127.1 68.5 113.4 37 54 A S E - N 0 86C 0 49,-2.9 49,-2.8 -2,-0.5 2,-0.2 -0.775 49.9 -65.8-145.9-171.2 127.6 66.7 116.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.608 36.2-129.1 -85.4 148.0 130.0 64.3 118.5 39 56 A A G > S+ 0 0 2 1,-0.3 3,-1.7 -2,-0.2 -1,-0.1 0.844 108.3 61.4 -64.2 -33.4 130.5 60.7 117.2 40 57 A H G 3 S+ 0 0 14 1,-0.3 -1,-0.3 41,-0.1 200,-0.1 0.591 91.9 69.9 -72.1 -4.1 129.8 59.3 120.6 41 58 A b G < S+ 0 0 0 -3,-1.4 -1,-0.3 -15,-0.0 -2,-0.2 0.384 71.1 126.0 -89.6 1.5 126.4 60.9 120.5 42 59 A Y < + 0 0 119 -3,-1.7 2,-0.3 -4,-0.0 -3,-0.0 -0.436 25.6 148.3 -66.8 134.1 125.3 58.4 117.8 43 60 A K > - 0 0 57 -2,-0.2 3,-0.6 0, 0.0 2,-0.2 -0.944 47.9-101.4-156.0 155.9 122.1 56.5 118.6 44 61 A S T 3 S+ 0 0 94 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.563 101.0 23.9 -83.9 150.3 119.3 55.1 116.4 45 62 A G T 3 S+ 0 0 67 -2,-0.2 -1,-0.2 1,-0.2 2,-0.1 0.818 81.1 174.6 68.3 32.5 116.0 57.0 116.1 46 63 A I < - 0 0 3 -3,-0.6 21,-2.7 -26,-0.1 2,-0.4 -0.449 14.7-161.1 -72.4 142.3 117.5 60.4 117.1 47 64 A Q E -LO 19 66C 34 -28,-2.2 -28,-3.2 19,-0.2 2,-0.5 -0.981 11.3-137.2-124.2 138.5 115.2 63.4 116.9 48 65 A V E -LO 18 65C 0 17,-3.2 17,-2.7 -2,-0.4 2,-0.5 -0.837 10.0-158.6-101.5 132.3 116.6 67.0 116.8 49 66 A R E +LO 17 64C 6 -32,-2.8 -32,-2.3 -2,-0.5 2,-0.3 -0.940 20.2 176.9-110.0 120.8 115.0 69.8 118.9 50 67 A L E +LO 16 63C 2 13,-2.2 13,-1.6 -2,-0.5 -34,-0.1 -0.824 45.0 25.5-124.9 163.8 115.7 73.3 117.6 51 69 A G S S+ 0 0 4 -36,-0.5 2,-0.3 48,-0.4 -1,-0.1 0.707 85.3 105.0 63.1 30.6 114.8 76.9 118.4 52 70 A E - 0 0 33 -37,-0.2 -1,-0.1 -3,-0.2 11,-0.0 -0.883 48.4-164.4-147.7 113.2 114.0 76.8 122.1 53 71 A D S S+ 0 0 33 -2,-0.3 82,-1.2 81,-0.1 2,-0.5 0.843 81.8 72.2 -59.0 -37.2 116.1 77.9 125.1 54 72 A N B -Q 134 0D 48 80,-0.2 80,-0.2 1,-0.1 6,-0.1 -0.736 69.9-158.6 -86.1 124.3 114.0 75.9 127.5 55 73 A I S S+ 0 0 24 78,-2.7 -1,-0.1 -2,-0.5 -32,-0.1 0.658 85.1 48.3 -76.6 -17.1 114.7 72.2 127.2 56 74 A N S S+ 0 0 43 77,-0.4 -1,-0.2 -34,-0.0 78,-0.1 0.747 80.5 107.2 -96.8 -26.6 111.4 71.0 128.7 57 75 A V - 0 0 47 76,-0.2 2,-0.5 -3,-0.1 3,-0.2 -0.248 50.7-159.0 -59.0 136.9 108.7 73.1 127.0 58 76 A V S S+ 0 0 31 1,-0.2 639,-0.1 639,-0.1 -1,-0.1 -0.980 75.1 10.9-120.8 128.6 106.6 71.3 124.4 59 77 A E S S+ 0 0 45 -2,-0.5 -1,-0.2 764,-0.1 765,-0.1 0.771 98.9 116.9 76.6 27.7 104.7 73.2 121.7 60 78 A G S S- 0 0 24 -3,-0.2 762,-0.2 -6,-0.1 -8,-0.1 0.532 95.4 -54.0 -90.1-118.8 106.6 76.4 122.6 61 79 A N S S+ 0 0 91 -10,-0.1 38,-0.1 760,-0.1 -3,-0.0 0.345 104.8 111.2-105.9 3.7 108.9 77.8 119.9 62 80 A E - 0 0 3 -8,-0.1 2,-0.4 -5,-0.1 -11,-0.2 -0.232 54.9-146.5 -78.8 166.6 110.8 74.6 119.4 63 81 A Q E -O 50 0C 19 -13,-1.6 -13,-2.2 2,-0.1 2,-0.6 -0.998 2.7-154.6-134.3 127.4 110.8 72.2 116.4 64 82 A F E +O 49 0C 38 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.921 20.5 172.5-105.0 116.4 111.2 68.4 116.6 65 83 A I E -O 48 0C 7 -17,-2.7 -17,-3.2 -2,-0.6 -2,-0.1 -0.990 28.3-126.1-127.7 125.9 112.6 66.9 113.4 66 84 A S E -O 47 0C 47 -2,-0.4 25,-2.8 -19,-0.3 2,-0.4 -0.322 25.7-113.7 -67.5 147.6 113.6 63.3 113.1 67 85 A A E -P 90 0C 23 -21,-2.7 23,-0.2 23,-0.2 3,-0.1 -0.689 27.4-174.9 -81.5 131.4 117.1 62.4 111.9 68 86 A S E S+ 0 0 63 21,-3.1 2,-0.3 -2,-0.4 22,-0.2 0.687 74.8 18.7 -97.5 -23.8 117.0 60.7 108.5 69 87 A K E -P 89 0C 78 20,-1.2 20,-2.6 2,-0.0 2,-0.4 -0.990 58.4-170.1-148.0 136.6 120.7 60.0 108.4 70 88 A S E -P 88 0C 34 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.880 12.8-173.0-131.6 99.6 123.3 59.9 111.2 71 89 A I E -P 87 0C 46 16,-3.1 16,-2.8 -2,-0.4 2,-0.2 -0.835 5.1-162.7-102.8 106.6 126.9 59.6 109.7 72 90 A V E -P 86 0C 40 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.578 41.7 -88.4 -81.7 144.7 129.6 59.1 112.2 73 91 A H > - 0 0 26 12,-2.4 3,-2.0 10,-0.2 -1,-0.1 -0.309 37.5-127.1 -54.5 132.7 133.2 59.8 111.0 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.639 107.1 46.2 -59.1 -15.3 134.5 56.5 109.5 75 93 A S T 3 S+ 0 0 76 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.164 76.2 141.8-113.4 17.3 137.6 56.6 111.6 76 94 A Y < - 0 0 54 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.397 37.1-157.0 -58.8 131.2 135.9 57.4 115.0 77 95 A N > - 0 0 64 5,-2.0 4,-2.5 1,-0.1 5,-0.4 -0.951 9.2-160.7-116.6 110.3 137.7 55.4 117.6 78 96 A S T 4 S+ 0 0 66 -2,-0.6 185,-0.5 1,-0.2 -1,-0.1 0.491 90.6 48.8 -69.6 -2.3 135.6 54.9 120.7 79 97 A N T 4 S+ 0 0 113 183,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.834 123.3 25.7-101.2 -47.8 138.7 54.1 122.8 80 98 A T T 4 S- 0 0 62 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.659 95.8-135.5 -88.4 -18.6 141.0 57.0 121.9 81 99 A L >< + 0 0 1 -4,-2.5 3,-0.6 1,-0.2 -3,-0.2 0.640 48.4 157.2 70.8 15.9 138.1 59.3 121.1 82 100 A N T 3 + 0 0 36 -5,-0.4 -5,-2.0 1,-0.2 -1,-0.2 -0.470 62.1 18.4 -71.3 144.5 140.0 60.4 118.0 83 101 A N T 3 S+ 0 0 21 -7,-0.2 2,-1.7 1,-0.2 -1,-0.2 0.919 77.2 176.3 59.7 48.1 137.7 61.8 115.2 84 102 A D < + 0 0 0 -3,-0.6 2,-0.3 75,-0.2 -1,-0.2 -0.572 33.7 113.0 -86.3 77.1 134.8 62.4 117.5 85 103 A I - 0 0 0 -2,-1.7 -12,-2.4 -47,-0.3 2,-0.3 -0.994 38.5-176.9-148.2 146.1 132.4 64.0 115.0 86 104 A M E -NP 37 72C 0 -49,-2.8 -49,-2.9 -2,-0.3 2,-0.4 -0.996 15.7-142.9-146.0 148.0 129.1 63.1 113.4 87 105 A L E -NP 36 71C 0 -16,-2.8 -16,-3.1 -2,-0.3 2,-0.4 -0.935 13.3-165.7-114.7 135.5 126.7 64.5 110.8 88 106 A I E -NP 35 70C 0 -53,-2.8 -53,-2.7 -2,-0.4 2,-0.4 -0.983 7.3-152.6-123.0 127.1 123.0 64.3 111.1 89 107 A K E -NP 34 69C 35 -20,-2.6 -21,-3.1 -2,-0.4 -20,-1.2 -0.832 20.0-129.3 -98.0 134.6 120.6 65.0 108.2 90 108 A L E - P 0 67C 2 -57,-2.3 -23,-0.2 -2,-0.4 -24,-0.1 -0.591 12.0-128.5 -83.0 144.8 117.1 66.2 109.2 91 109 A K S S+ 0 0 164 -25,-2.8 2,-0.3 -2,-0.2 -1,-0.1 0.823 94.8 12.4 -60.1 -32.6 114.1 64.4 107.6 92 110 A S S S- 0 0 15 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.939 96.0 -87.4-140.7 160.9 112.7 67.8 106.6 93 111 A A - 0 0 29 -2,-0.3 746,-0.3 1,-0.1 2,-0.2 -0.447 39.8-132.6 -72.9 141.9 114.2 71.3 106.4 94 112 A A - 0 0 7 -62,-2.2 2,-0.6 -2,-0.1 -1,-0.1 -0.617 24.6-103.1 -93.4 154.5 114.0 73.5 109.5 95 113 A S - 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